(1s,4s)-N1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine

• ChemBase编号: 768625
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N[C@@H]2CC[C@H](N)CC2)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c22-17-2-4-18(5-3-17)24-20-6-1-16(15-23-20)21(27)26-9-7-19(8-10-26)25-11-13-28-14-12-25/h1,6,15,17-19H,2-5,7-14,22H2,(H,23,24)/t17-,18+
• InChIKey: DWMXYLZQUUTBSS-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine
• IUPAC传统名: (1s,4s)-N1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine
• 别名: cis-N-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}cyclohexane-1,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7977414
• LogD (pH = 7.4): -2.8105326
• Log P: 0.23477736
• 摩尔折射率: 112.147 cm^3
• 极化性: 42.58833 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.57
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4